4-bromo-3-methanesulfonylbenzoic acid

• ChemBase ID: 266822
• Molecular Formular: C8H7BrO4S
• Molecular Mass: 279.10778
• Monoisotopic Mass: 277.9248417
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Br)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)C)Br
• InChI: InChI=1S/C8H7BrO4S/c1-14(12,13)7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: LVVHVWLMNKOUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methanesulfonylbenzoic acid
• IUPAC Traditional name: 4-bromo-3-methanesulfonylbenzoic acid
• Synonyms: 4-bromo-3-methanesulfonylbenzoic acid

Database IDs

• MDL Number: MFCD11179997
• PubChem SID: 164322732
• PubChem CID: 43141042

CALCULATED PROPERTIES

• Acid pKa: 3.7398863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52037996
• LogD (pH = 7.4): -2.0490716
• Log P: 1.2398899
• Molar Refractivity: 54.9406 cm^3
• Polarizability: 21.735132 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 1.55

Product Information

• Purity: 95%